Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the title compound, [Mn(H2O)6](C7H6NO3S)2, the pyridylsulfanyl N-oxide acetate anions have no direct coordination to the MnII atom. The MnII atom is octa­hedrally coordinated by six water mol­ecules and is located on an inversion centre. The cations and anions are linked by O—H...O hydrogen bonds into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806013237/ci2036sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806013237/ci2036Isup2.hkl
Contains datablock I

CCDC reference: 608312

Key indicators

  • Single-crystal X-ray study
  • T = 303 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.024
  • wR factor = 0.065
  • Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - O5 .. 5.70 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Hexaaquamanganese(II) bis[2-(carboxylatomethylsulfanyl)pyridine N-oxide] top
Crystal data top
[Mn(H2O)6](C7H6NO3S)2F(000) = 550
Mr = 531.41Dx = 1.653 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 7.413 (1) Åθ = 2–25°
b = 7.079 (1) ŵ = 0.88 mm1
c = 20.632 (2) ÅT = 303 K
β = 99.530 (7)°Prism, white
V = 1067.8 (2) Å30.24 × 0.2 × 0.18 mm
Z = 2
Data collection top
Nonius MACH3 sealed-tube
diffractometer
Rint = 0.015
ω/θ scansθmax = 25°, θmin = 2°
Absorption correction: ψ scan
(North et al., 1968)
h = 08
Tmin = 0.810, Tmax = 0.854k = 18
2380 measured reflectionsl = 2424
1873 independent reflections3 standard reflections every 60 min
1588 reflections with I > 2σ(I) intensity decay: none
Refinement top
Refinement on F29 restraints
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.024 w = 1/[σ2(Fo2) + (0.0339P)2 + 0.3942P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.065(Δ/σ)max < 0.001
S = 1.04Δρmax = 0.28 e Å3
1873 reflectionsΔρmin = 0.23 e Å3
166 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.510.50.02602 (12)
O40.33112 (19)0.9724 (2)0.40374 (7)0.0335 (3)
H4A0.353 (3)0.879 (3)0.3806 (11)0.061 (8)*
H4B0.2186 (15)0.974 (4)0.4045 (13)0.064 (9)*
O50.6282 (2)0.7231 (2)0.49571 (7)0.0348 (3)
H5A0.596 (4)0.651 (3)0.4636 (9)0.077 (10)*
H5B0.608 (4)0.662 (4)0.5293 (9)0.084 (10)*
O60.29294 (19)0.8607 (2)0.54762 (7)0.0351 (3)
H6A0.336 (3)0.771 (2)0.5719 (10)0.055 (8)*
H6B0.224 (3)0.924 (3)0.5677 (11)0.064 (8)*
S10.24661 (7)0.44239 (7)0.22409 (2)0.03233 (14)
O10.03917 (18)0.4527 (2)0.10435 (7)0.0354 (3)
O20.5080 (2)0.4660 (2)0.40300 (6)0.0380 (3)
O30.3852 (2)0.6747 (2)0.32726 (7)0.0410 (4)
N10.0639 (2)0.2722 (2)0.12322 (7)0.0285 (4)
C10.0143 (3)0.1326 (3)0.08392 (10)0.0368 (5)
H10.080.16160.04270.044*
C20.0020 (3)0.0511 (3)0.10415 (11)0.0400 (5)
H20.05190.14740.0770.048*
C30.0992 (3)0.0918 (3)0.16533 (11)0.0392 (5)
H30.10940.21620.180.047*
C40.1814 (3)0.0510 (3)0.20493 (10)0.0337 (4)
H40.24880.02290.24590.04*
C50.1636 (2)0.2368 (3)0.18358 (9)0.0271 (4)
C60.3675 (3)0.3478 (3)0.30024 (9)0.0318 (4)
H6C0.2890.26190.31950.038*
H6D0.47470.27870.29230.038*
C70.4239 (3)0.5123 (3)0.34661 (9)0.0300 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0267 (2)0.0236 (2)0.0268 (2)0.00162 (16)0.00158 (15)0.00214 (16)
O40.0336 (8)0.0328 (8)0.0321 (7)0.0031 (6)0.0003 (6)0.0061 (6)
O50.0405 (8)0.0300 (8)0.0324 (8)0.0022 (6)0.0015 (6)0.0039 (6)
O60.0340 (8)0.0342 (8)0.0385 (8)0.0012 (6)0.0099 (6)0.0042 (6)
S10.0413 (3)0.0245 (3)0.0282 (3)0.00032 (19)0.0030 (2)0.00164 (18)
O10.0334 (7)0.0349 (8)0.0356 (7)0.0005 (6)0.0007 (6)0.0105 (6)
O20.0517 (9)0.0349 (8)0.0245 (7)0.0002 (7)0.0023 (6)0.0019 (6)
O30.0581 (9)0.0279 (8)0.0348 (8)0.0029 (7)0.0010 (7)0.0030 (6)
N10.0269 (8)0.0301 (9)0.0280 (8)0.0010 (6)0.0026 (6)0.0024 (7)
C10.0311 (10)0.0440 (12)0.0332 (10)0.0002 (9)0.0010 (8)0.0072 (9)
C20.0336 (11)0.0372 (12)0.0476 (13)0.0012 (9)0.0014 (9)0.0147 (10)
C30.0374 (11)0.0263 (10)0.0535 (13)0.0012 (9)0.0066 (10)0.0025 (9)
C40.0363 (11)0.0303 (11)0.0332 (10)0.0032 (8)0.0023 (8)0.0018 (8)
C50.0247 (9)0.0300 (10)0.0263 (9)0.0021 (7)0.0033 (7)0.0007 (7)
C60.0387 (10)0.0274 (10)0.0267 (10)0.0028 (8)0.0021 (8)0.0000 (8)
C70.0323 (10)0.0311 (11)0.0270 (10)0.0007 (8)0.0060 (8)0.0026 (8)
Geometric parameters (Å, º) top
Mn1—O4i2.1741 (14)O2—C71.269 (2)
Mn1—O42.1741 (14)O3—C71.236 (2)
Mn1—O5i2.1870 (14)N1—C11.347 (3)
Mn1—O52.1870 (14)N1—C51.362 (2)
Mn1—O62.1894 (14)C1—C21.365 (3)
Mn1—O6i2.1894 (14)C1—H10.93
O4—H4A0.844 (10)C2—C31.377 (3)
O4—H4B0.837 (10)C2—H20.93
O5—H5A0.841 (10)C3—C41.377 (3)
O5—H5B0.849 (10)C3—H30.93
O6—H6A0.840 (9)C4—C51.387 (3)
O6—H6B0.839 (10)C4—H40.93
S1—C51.7392 (19)C6—C71.521 (3)
S1—C61.8038 (18)C6—H6C0.97
O1—N11.340 (2)C6—H6D0.97
O4i—Mn1—O4180O1—N1—C5117.95 (15)
O4i—Mn1—O5i94.06 (5)C1—N1—C5121.99 (17)
O4—Mn1—O5i85.94 (5)N1—C1—C2120.49 (19)
O4i—Mn1—O585.94 (5)N1—C1—H1119.8
O4—Mn1—O594.06 (5)C2—C1—H1119.8
O5i—Mn1—O5180C1—C2—C3119.09 (19)
O4i—Mn1—O688.34 (5)C1—C2—H2120.5
O4—Mn1—O691.66 (5)C3—C2—H2120.5
O5i—Mn1—O692.52 (6)C2—C3—C4120.2 (2)
O5—Mn1—O687.48 (6)C2—C3—H3119.9
O4i—Mn1—O6i91.66 (5)C4—C3—H3119.9
O4—Mn1—O6i88.34 (5)C3—C4—C5119.89 (19)
O5i—Mn1—O6i87.48 (6)C3—C4—H4120.1
O5—Mn1—O6i92.52 (6)C5—C4—H4120.1
O6—Mn1—O6i180N1—C5—C4118.29 (17)
Mn1—O4—H4A116.9 (17)N1—C5—S1112.38 (14)
Mn1—O4—H4B114.0 (18)C4—C5—S1129.31 (15)
H4A—O4—H4B107.6 (19)C7—C6—S1108.00 (13)
Mn1—O5—H5A121 (2)C7—C6—H6C110.1
Mn1—O5—H5B107 (2)S1—C6—H6C110.1
H5A—O5—H5B106 (2)C7—C6—H6D110.1
Mn1—O6—H6A112.6 (16)S1—C6—H6D110.1
Mn1—O6—H6B121.0 (19)H6C—C6—H6D108.4
H6A—O6—H6B108.2 (18)O3—C7—O2126.11 (18)
C5—S1—C6101.14 (9)O3—C7—C6118.97 (17)
O1—N1—C1120.01 (16)O2—C7—C6114.92 (17)
O1—N1—C1—C2176.53 (18)C1—N1—C5—S1179.35 (14)
C5—N1—C1—C21.0 (3)C3—C4—C5—N10.0 (3)
N1—C1—C2—C30.1 (3)C3—C4—C5—S1177.98 (16)
C1—C2—C3—C41.2 (3)C6—S1—C5—N1179.70 (13)
C2—C3—C4—C51.1 (3)C6—S1—C5—C41.6 (2)
O1—N1—C5—C4176.55 (16)C5—S1—C6—C7171.02 (13)
C1—N1—C5—C41.0 (3)S1—C6—C7—O31.0 (2)
O1—N1—C5—S11.8 (2)S1—C6—C7—O2178.77 (14)
Symmetry code: (i) x+1, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4B···O1ii0.84 (1)1.90 (1)2.726 (2)172 (2)
O4—H4B···N1ii0.84 (1)2.52 (2)3.218 (2)142 (2)
O5—H5B···O2iii0.85 (1)1.98 (1)2.807 (2)164 (3)
O6—H6A···O2iii0.84 (1)2.05 (1)2.840 (2)156 (2)
O6—H6B···O1iv0.84 (1)1.88 (1)2.717 (2)172 (3)
O4—H4A···O30.84 (1)1.86 (1)2.702 (2)176 (2)
O5—H5A···O20.84 (1)1.85 (1)2.683 (2)170 (3)
Symmetry codes: (ii) x, y+1/2, z+1/2; (iii) x+1, y+1, z+1; (iv) x, y+3/2, z+1/2.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds